methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H25BrN2O4S — CID 27088134

IUPACmethyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1cc(Br)c([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OCC
InChIInChI=1S/C19H25BrN2O4S/c1-5-7-8-26-15-10-13(20)12(9-14(15)25-6-2)17-16(18(23)24-4)11(3)21-19(27)22-17/h9-10,17H,5-8H2,1-4H3,(H2,21,22,27)/t17-/m1/s1
InChIKeyYNLFSMHGCWZWDR-QGZVFWFLSA-N
MW457.39 g/mol
LogP3.99
Rot. Bonds8

About methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27088134) has the molecular formula C19H25BrN2O4S and a molecular weight of 457.39 g/mol. Its IUPAC name is methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27088134
Molecular FormulaC19H25BrN2O4S
Molecular Weight457.39 g/mol
Exact Mass456.07
IUPAC Namemethyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1cc(Br)c([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OCC
InChIInChI=1S/C19H25BrN2O4S/c1-5-7-8-26-15-10-13(20)12(9-14(15)25-6-2)17-16(18(23)24-4)11(3)21-19(27)22-17/h9-10,17H,5-8H2,1-4H3,(H2,21,22,27)/t17-/m1/s1
InChIKeyYNLFSMHGCWZWDR-QGZVFWFLSA-N
XLogP3.99
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
methyl 4-(3-ethoxy-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2934081
ethyl 4-(2-butoxy-5-iodophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2978719
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 2958371
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
methyl (4S)-4-(2-bromo-5-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1329111
methyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871472
methyl 4-[4-[4-[4-(5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]butoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235526
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27088134) is methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOc1cc(Br)c([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OCC.
What is the InChIKey of methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YNLFSMHGCWZWDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25BrN2O4S/c1-5-7-8-26-15-10-13(20)12(9-14(15)25-6-2)17-16(18(23)24-4)11(3)21-19(27)22-17/h9-10,17H,5-8H2,1-4H3,(H2,21,22,27)/t17-/m1/s1.
What are the key properties of methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 457.39 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27088134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).